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QPE/VQE chemistry sample Molecule.ipnyb seems to have a few missing dependencies

Open martinquantum opened this issue 3 years ago • 1 comments

Starting from a clean install of the qdk, there seemed a few packages missing in the sample https://github.com/microsoft/qdk-python/blob/main/examples/chemistry/Molecule.ipynb

Specifically, I needed to install the following packages to get the notebook to run (thanks to @cgranade for assistance with figuring this out!): conda install -c conda-forge varname pip install jupyter_jsmol conda install -c conda-forge rdkit conda install -c conda-forge networkx conda install -c conda-forge basis_set_exchange

The issue might be that the dependencies might be missing from the conda package metadata (e.g., qdk.chemistry may have only been tested for pip usage).

martinquantum avatar Mar 18 '22 02:03 martinquantum

These dependencies are included in the accompanying environment.yml file: https://github.com/microsoft/qdk-python/blob/main/qdk/environment.yml

It's true that the qdk package is currently not listed on conda-forge.

I believe this sample is intended to be moved to the https://github.com/microsoft/Quantum repo, @cgranade could you confirm this is possible given the above requirements?

guenp avatar Mar 28 '22 20:03 guenp

The qdk.chemistry package has been deprecated, and is no longer supported.

xinyi-joffre avatar Nov 22 '23 08:11 xinyi-joffre